N-methyl-4-(pyrrolidine-1-carbonyl)-6-(thiophene-2-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 580835
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(C(=O)c2sccc2)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)c1cccs1
• InChI: InChI=1S/C18H21N5O2S/c1-19-18-20-13-6-9-23(16(24)14-5-4-10-26-14)11-12(13)15(21-18)17(25)22-7-2-3-8-22/h4-5,10H,2-3,6-9,11H2,1H3,(H,19,20,21)
• InChIKey: KNDOAERXSKUGFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(pyrrolidine-1-carbonyl)-6-(thiophene-2-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-4-(pyrrolidine-1-carbonyl)-6-(thiophene-2-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: N-methyl-4-(1-pyrrolidinylcarbonyl)-6-(2-thienylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.846157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2959783
• LogD (pH = 7.4): 1.2959985
• Log P: 1.2959987
• 摩尔折射率: 102.009 cm^3
• 极化性: 36.96163 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.62
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3